N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-3,4-dihydro-2H-1-benzopyran-3-amine

• ChemBase ID: 477708
• Molecular Formular: C19H19N3O
• Molecular Mass: 305.37366
• Monoisotopic Mass: 305.15281224
• SMILES: n1(nccc1)c1cc(CNC2Cc3c(OC2)cccc3)ccc1
• Canonical SMILES: c1cc(CNC2COc3c(C2)cccc3)cc(c1)n1cccn1
• InChI: InChI=1S/C19H19N3O/c1-2-8-19-16(6-1)12-17(14-23-19)20-13-15-5-3-7-18(11-15)22-10-4-9-21-22/h1-11,17,20H,12-14H2
• InChIKey: RNWPLEKGTIDCNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-3,4-dihydro-2H-1-benzopyran-3-amine
• IUPAC Traditional name: N-{[3-(pyrazol-1-yl)phenyl]methyl}-3,4-dihydro-2H-1-benzopyran-3-amine
• Synonyms: 3,4-dihydro-2H-chromen-3-yl[3-(1H-pyrazol-1-yl)benzyl]amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.20662923
• LogD (pH = 7.4): 1.3879604
• Log P: 3.3611183
• Molar Refractivity: 91.1997 cm^3
• Polarizability: 35.795357 Å^3
• Polar Surface Area: 39.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.52
• LOG S: -4.13
• Polar Surface Area: 39.08 Å^2
• Rotatable Bonds: 4